6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione

C19H20N2O4S — CID 143236604

IUPAC6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
SMILESCc1ccc(S(=O)(=O)N2CC(=O)NCC(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C19H20N2O4S/c1-14-7-9-17(10-8-14)26(24,25)21-13-18(22)20-12-16(19(21)23)11-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3,(H,20,22)
InChIKeyFNQAVHVCKKYFGP-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.50
Rot. Bonds4

About 6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione

6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione (PubChem CID 143236604) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
PubChem CID143236604
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione
SMILESCc1ccc(S(=O)(=O)N2CC(=O)NCC(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C19H20N2O4S/c1-14-7-9-17(10-8-14)26(24,25)21-13-18(22)20-12-16(19(21)23)11-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3,(H,20,22)
InChIKeyFNQAVHVCKKYFGP-UHFFFAOYSA-N
XLogP1.50
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5R)-5-benzyl-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 11035300
(4R,5S)-4-benzyl-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 15463005
(2R,3R)-3-benzyl-2-ethenyl-1-(4-methylphenyl)sulfonylazetidine
CID 134926510
2-[1-(4-methylphenyl)sulfonyl-5-oxopiperazin-2-yl]acetic acid
CID 69071979
6-[(5-chloro-2-methoxyphenyl)methyl]-4-[4-(1H-pyrazol-5-yl)phenyl]sulfonyl-1,4-diazepane-2,5-dione;hydrochloride
CID 66935524
3,5-dibenzyl-1,3-diazinane-2,4-dione
CID 136574184
(3R,5E)-3-benzyl-5-ethylidene-1-(4-methylphenyl)sulfonylazepan-4-one
CID 177422479
2-benzyl-1-(4-methylphenyl)sulfonyl-4-phenyl-4,5-dihydroimidazole
CID 53483626
2-[6-benzyl-4-(4-chlorophenyl)sulfonyl-2,5-dioxo-1,4-diazepan-1-yl]-3,3-dimethylbutanoic acid
CID 66935369
3-benzyl-8-(4-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octane
CID 74600347
1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 59741196
(2S,4S)-2-benzyl-1-(4-methylphenyl)sulfonyl-4-(1-phenylethenyl)azetidine
CID 15422060

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione?
The IUPAC name of 6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione (CID 143236604) is 6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione is Cc1ccc(S(=O)(=O)N2CC(=O)NCC(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione?
The InChIKey is FNQAVHVCKKYFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-14-7-9-17(10-8-14)26(24,25)21-13-18(22)20-12-16(19(21)23)11-15-5-3-2-4-6-15/h2-10,16H,11-13H2,1H3,(H,20,22).
What are the key properties of 6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione?
6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione has a molecular weight of 372.45 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 143236604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).